(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

C69H86F2N6O8 — CID 158120675

About (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 158120675) has the molecular formula C69H86F2N6O8 and a molecular weight of 1165.48 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 158120675
• Molecular Formula: C69H86F2N6O8
• Molecular Weight: 1165.48 g/mol
• Exact Mass: 1164.65
• IUPAC Name: (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cc(=O)n(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)cc1CCN1CC(F)C1
• InChI: InChI=1S/C35H44FN3O4.C34H42FN3O4/c1-22(2)15-31(39-19-28(25(5)16-32(39)40)13-14-38-20-29(36)21-38)35(42)37-30(18-33(41)43-6)26-11-8-12-27(17-26)34-23(3)9-7-10-24(34)4;1-21(2)14-30(38-18-27(24(5)15-31(38)39)12-13-37-19-28(35)20-37)34(42)36-29(17-32(40)41)25-10-7-11-26(16-25)33-22(3)8-6-9-23(33)4/h7-12,16-17,19,22,29-31H,13-15,18,20-21H2,1-6H3,(H,37,42);6-11,15-16,18,21,28-30H,12-14,17,19-20H2,1-5H3,(H,36,42)(H,40,41)/t30-,31?;29-,30?/m00/s1
• InChIKey: FROKDKYYTWYWMY-NALGWJSISA-N
• XLogP: 11.20
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.48
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (CID 158120675) is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cc(=O)n(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)cc1CCN1CC(F)C1.

What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

The InChIKey is FROKDKYYTWYWMY-NALGWJSISA-N. The full InChI is InChI=1S/C35H44FN3O4.C34H42FN3O4/c1-22(2)15-31(39-19-28(25(5)16-32(39)40)13-14-38-20-29(36)21-38)35(42)37-30(18-33(41)43-6)26-11-8-12-27(17-26)34-23(3)9-7-10-24(34)4;1-21(2)14-30(38-18-27(24(5)15-31(38)39)12-13-37-19-28(35)20-37)34(42)36-29(17-32(40)41)25-10-7-11-26(16-25)33-22(3)8-6-9-23(33)4/h7-12,16-17,19,22,29-31H,13-15,18,20-21H2,1-6H3,(H,37,42);6-11,15-16,18,21,28-30H,12-14,17,19-20H2,1-5H3,(H,36,42)(H,40,41)/t30-,31?;29-,30?/m00/s1.

What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?

(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 1165.48 g/mol, XLogP of 11.20, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;methyl (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 158120675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).